N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H20ClF3N4O — CID 3134052

IUPACN-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H20ClF3N4O/c1-29(13-14-5-3-2-4-6-14)21(31)18-12-20-27-17(15-7-9-16(23)10-8-15)11-19(22(24,25)26)30(20)28-18/h2-10,12,17,19,27H,11,13H2,1H3
InChIKeyLJUPEZOJSBKFTP-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.47
Rot. Bonds4

About N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3134052) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3134052
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC NameN-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H20ClF3N4O/c1-29(13-14-5-3-2-4-6-14)21(31)18-12-20-27-17(15-7-9-16(23)10-8-15)11-19(22(24,25)26)30(20)28-18/h2-10,12,17,19,27H,11,13H2,1H3
InChIKeyLJUPEZOJSBKFTP-UHFFFAOYSA-N
XLogP5.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3134052) is N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CN(Cc1ccccc1)C(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Cl)cc1)N2.
What is the InChIKey of N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LJUPEZOJSBKFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-29(13-14-5-3-2-4-6-14)21(31)18-12-20-27-17(15-7-9-16(23)10-8-15)11-19(22(24,25)26)30(20)28-18/h2-10,12,17,19,27H,11,13H2,1H3.
What are the key properties of N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 448.88 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-chlorophenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3134052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).